CHEBI:220954 - Adxanthromycin

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Adxanthromycin
ChEBI ID CHEBI:220954
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C42H40O17
Net Charge 0
Average Mass 816.765
Monoisotopic Mass 816.22655
InChI InChI=1S/C42H40O17/c1-14-7-9-18-29(31(14)45)34(48)25-16(3)27(38(52)53)22(44)11-20(25)41(18,5)58-59-42(6)19-10-8-15(2)32(46)30(19)35(49)26-17(4)28(39(54)55)23(12-21(26)42)56-40-37(51)36(50)33(47)24(13-43)57-40/h7-12,24,33,36-37,40,43-47,50-51H,13H2,1-6H3,(H,52,53)(H,54,55)/t24-,33-,36-,37-,40-,41+,42+/m0/s1
InChIKey JQXRWMLDLWYXKW-XUSXOZRFSA-N
SMILES O=C1C2=C(O)C(=CC=C2[C@](OO[C@]3(C4=C(C(=O)C5=C3C=CC(=C5O)C)C(=C(C(=O)O)C(=C4)O)C)C)(C)C6=C1C(=C(C(=O)O)C(=C6)O[C@H]7O[C@H]([C@H](O)[C@@H]([C@@H]7O)O)CO)C)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
ChEBI Ontology
Outgoing Adxanthromycin (CHEBI:220954) is a anthracenes (CHEBI:46955)
IUPAC Name
(10S)-10-[(9S)-3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-yl]peroxy-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid
Manual Xref Database
78442880 ChemSpider
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